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Home> Hot Product Listed M   > MOLPORT-005-311-085
35286-59-0 structure

MOLPORT-005-311-085

Iupac Name:(1R,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-1-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
CAS No.:35286-59-0
Molecular Weight:604.825
Molecular Formula:C15H14N2O2S (isomer)
Names and Identifiers
Synonyms

3-(2-oxo-6-sulfamoyl-2,3-dihydro-1,3-benzoxazol-3-yl)propanoic acid 3-[6-(aminosulfonyl)-2-oxo-1,3-benzoxazol-3(2h)-yl]propanoic acid AC1Q55FB EN300-26869 NE55352 ZINC8728649

Inchi
InChI=1S/C35H56O8/c1-19-10-15-35(29(39)40)17-16-32(5)20(27(35)34(19,7)41)8-9-23-31(4)13-12-24(30(2,3)22(31)11-14-33(23,32)6)43-28-26(38)25(37)21(36)18-42-28/h8,19,21-28,36-38,41H,9-18H2,1-7H3,(H,39,40)/t19-,21+,22+,23-,24+,25+,26-,27-,28+,31+,32-,33-,34-,35+/m1/s1
InChkey
MFIXLWYJTVEVGO-YHGWSDCJSA-N
Canonical Smiles
CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(CO6)O)O)O)C)C)C2C1(C)O)C)C(=O)O
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s) no data available
Signal word

no data available

Hazard statement(s)

no data available

Precautionary statement(s)
Prevention

no data available

Response

no data available

Storage

no data available

Disposal

no data available

2.3 Other hazards which do not result in classification

no data available

Computational chemical data
  • Molecular Weight:604.825g/mol
  • Molecular Formula:C15H14N2O2S
  • Compound Is Canonicalized:True
  • Exact Mass:604.398
  • Monoisotopic Mass:604.398
  • Complexity:1170
  • Rotatable Bond Count:3
  • Hydrogen Bond Donor Count:5
  • Hydrogen Bond Acceptor Count:8
  • Topological Polar Surface Area:137A^2
  • Heavy Atom Count:43
  • Defined Atom Stereocenter Count:14
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADcfB8PAAAAAAAAAAAAAAAAAAAAAAAAAA0YMGCAAAAAADAAAAAGgAACAAAD1SwgAMCCAAABgCI AiDSCAAAAAAgAAAACAEAAAgREBIAAQAiQAAFwAAPAAPK6PiPgAAAAAAAAADAAAYAADAAAAAAAAAA AA==
 
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